Accurate X-ray diffraction studies of KTiOPO4 single crystals doped with niobium

Single crystals of potassium titanyl phosphate doped with 4% of niobium (КТР:4%Nb) and 6% of niobium (KTP:6%Nb) are studied by accurate X-ray diffraction at room temperature. The niobium atoms are localized near the Ti1 and Ti2 atomic positions, and their positions are for the first time refined ind...

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Bibliographic Details
Published in:Crystallography reports 2017, Vol.62 (1), p.66-77
Main Authors: Novikova, N. E., Sorokina, N. I., Alekseeva, O. A., Verin, I. A., Kharitonova, E. P., Orlova, E. I., Voronkova, V. I.
Format: Article
Language:English
Subjects:
Atomic structure
Crystal structure
Crystallography and Scattering Methods
Electron density
Niobium
Physics
Physics and Astronomy
Potassium titanyl orthophosphate
Room temperature
Second harmonic generation
Signal generation
Single crystals
Structure of Inorganic Compounds
X-ray diffraction
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Summary:Single crystals of potassium titanyl phosphate doped with 4% of niobium (КТР:4%Nb) and 6% of niobium (KTP:6%Nb) are studied by accurate X-ray diffraction at room temperature. The niobium atoms are localized near the Ti1 and Ti2 atomic positions, and their positions are for the first time refined independent of the titanium atomic positions. Maps of difference electron density in the vicinity of K1 and K2 atomic positions are analyzed. It is found that in the structure of crystal КТР:4%Nb, additional positions of K atoms are located farther from the main positions and from each other than in КТР and KTP:6%Nb crystals. The nonuniform distribution of electron density found in the channels of the КТР:4%Nb structure is responsible for ~20% increase in the signal of second harmonic generation.
ISSN:1063-7745
1562-689X
DOI:10.1134/S1063774517010151